60193730 -OEChem-04162402453D 78 82 0 1 0 0 0 0 0999 V2000 7.1873 -1.5740 0.2673 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 1.4030 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 0.0486 0.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 4.1999 0.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0064 1.1793 -0.9521 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 2.6006 0.1641 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.2784 -1.7941 -1.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 2.5155 -1.5991 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2069 2.0020 -0.6851 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9458 1.3885 -1.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 3.1311 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9517 2.2788 -0.7744 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3924 3.1162 -2.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -1.0920 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 0.0614 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 -1.7612 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 0.4536 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1903 -1.3347 1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 -2.8727 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2994 -0.2853 2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 -2.8642 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 2.8825 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 1.7878 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 2.2494 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 3.5649 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1523 -1.5342 -2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 -1.9955 2.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 -3.8863 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.0955 3.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 -3.8197 -2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 1.2276 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 -4.8482 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6988 -1.6087 4.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 -4.8136 -2.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -0.5618 4.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5610 1.6417 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 -0.1329 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5364 0.6955 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -1.0792 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 -0.6651 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 3.3148 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 1.2231 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 1.6176 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 0.4789 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 3.6437 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 3.8906 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7418 3.0502 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 3.3843 -3.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 4.0351 -2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 2.4037 -3.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 0.9577 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8915 -0.2585 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 2.3141 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 2.9591 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7386 1.0860 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4416 1.2927 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0672 2.6341 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 3.1381 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 1.8277 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 3.1319 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 4.4763 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 3.8574 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -2.4846 -3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 -0.8888 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 -1.0747 -3.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 -3.9266 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -2.8100 2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 0.9099 3.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 -3.7989 -3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -5.6302 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 -2.1212 5.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -5.5700 -2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 -0.2565 5.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2468 4.5563 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 2.6976 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 -0.4692 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5188 1.0175 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 -2.1385 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 74 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 35 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 70 1 0 0 0 0 33 35 2 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 77 1 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 M END > 60193730 > 1 > 1 2 13 34 30 23 16 17 32 6 14 10 20 27 3 33 24 9 8 31 25 19 21 4 35 18 26 15 5 29 12 11 36 22 28 7 > 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.19 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 35 rings 6 19 21 28 30 32 34 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967BC200000001 > 124.2777 > 50.837 > 10764073 3 17824858661231991673 107951 10 17603865585513162825 11578080 2 16818620687878619179 12156800 1 17617320305086743558 12608794 3 18198926861717680643 1361 2 18197779903786346814 14028597 1 17059512737826666843 14040221 310 17901960952622313260 14279260 333 17604419693089654890 15274700 242 17676750012891297402 15361156 5 18114186384728413036 19315092 285 16982087602604119174 20764821 26 18197789799913652478 21133665 82 17970625191703913878 21304303 282 16628857079620495537 3383291 50 18411699885063938959 3493558 16 16764230978562315361 5080951 261 18116407376625444156 57527306 92 18114456847329218501 57527585 103 16736070724526761057 59444896 2 16555385436467249841 70251023 43 17470165229231889179 > 783.36 10.36 5.98 3.59 20.67 3.06 -4.3 -4.87 1.81 -2.81 3.47 -3.37 1.95 0.21 > 1693.814 > 432.3 > 2 5 10 $$$$